Crystallography Open Database

Information card for entry 4302785

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Coordinates	4302785.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(dppe)Ni(u-SEt)2Fe(CN)2(CO)2]6
Chemical name	diphos nickel bis ethanethiolate iron dicyanide dicarbonyl
Formula	C36.42 H34 Fe N2 Ni O2 P2 S2
Calculated formula	C36.4167 H34 Fe N2 Ni O2 P2 S2
Title of publication	Synthesis and Structure of Analogues for the Ni-Fe Site in Hydrogenase Enzymes
Authors of publication	Jianfeng Jiang; Myriam Maruani; Jonathan Solaimanzadeh; Wenfeng Lo; Stephen A. Koch; Michelle Millar
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	6359 - 6361
a	25.793 ± 0.005 Å
b	25.793 ± 0.005 Å
c	22.672 ± 0.009 Å
α	90°
β	90°
γ	120°
Cell volume	13062 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1266
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1528
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179065 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/27.	4302785.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302785.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302785.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302785.cif